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List of works by Bobby Sumpter

A Computational Approach for Modeling Neutron Scattering Data from Lipid Bilayers.

scientific article

A New Class of Supramolecular Wires

A Novel and Functional Single-Layer Sheet of ZnSe

scientific article published on 15 January 2015

A Rayleighian approach for modeling kinetics of ionic transport in polymeric media

scientific article published in February 2017

A combined theoretical and experimental study of the polymer inter-chain structure in poly(phenylene vinylene) derivatives

A comparative study of phosphoric acid-dopedm-PBI membranes

A computational workflow for designing silicon donor qubits ⬇️

scientific article published on 19 September 2016

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

scientific article published on 12 December 2018

A reversible strain-induced electrical conductivity in cup-stacked carbon nanotubes

scientific article published on 26 July 2013

A single molecule rectifier with strong push-pull coupling.

scientific article

A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopants

A toxicity evaluation and predictive system based on neural networks and wavelets

scientific article published on 13 February 2007

A universal model for nanoporous carbon supercapacitors applicable to diverse pore regimes, carbon materials, and electrolytes

scientific article published in January 2008

A “counter-charge layer in generalized solvents” framework for electrical double layers in neat and hybrid ionic liquid electrolytes ⬇️

scientific article published on July 13, 2011

Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons

scientific article published on 06 September 2019

Ab initio study of naphtho-homologated DNA bases.

scientific article published on 29 January 2008

Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine

scientific article published in October 2009

Adsorption of Molecular Nitrogen in Electrical Double Layers near Planar and Atomically Sharp Electrodes

Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides

scientific article published on 18 September 2015

Amidine-Functionalized Poly(2-vinyl-4,4-dimethylazlactone) for Selective and Efficient CO2 Fixing

Aminopolymer Mobility and Support Interactions in Silica-PEI Composites for CO2 Capture Applications: A Quasielastic Neutron Scattering Study

scientific article published on 30 May 2017

Amphiphilic Bottlebrush Block Copolymers: Analysis of Aqueous Self-Assembly by Small-Angle Neutron Scattering and Surface Tension Measurements

Amphoteric doping of carbon nanotubes by encapsulation of organic molecules: electronic properties and quantum conductance

scientific article published in July 2005

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

scientific article published in February 2010

An Atomistic Branching Mechanism for Carbon Nanotubes: Sulfur as the Triggering Agent

scientific article published on 01 January 2008

An Efficient Algorithm for Calculating the Heat Capacity of a Large-Scale Molecular System

article

An automated analysis workflow for optimization of force-field parameters using neutron scattering data

An experimental and computational study of donor-linker-acceptor block copolymers for organic photovoltaics

An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate

article published in 2014

Analysis of eigenvalues and eigenvectors of polymer particles: random normal modes

Anisotropic Electron-Photon and Electron-Phonon Interactions in Black Phosphorus

scientific article published on 10 March 2016

Anomalous chain diffusion in polymer nanocomposites for varying polymer-filler interaction strengths

scientific article published on 06 April 2010

Anomalous interlayer vibrations in strongly coupled layered PdSe2

scientific article published on 4 May 2018

Application of rigid-body dynamics and semiclassical mechanics to molecular bearings

Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC

Assembly and Characterization of Well-Defined High-Molecular-Weight Poly(p-phenylene) Polymer Brushes

Assembly and organization of poly(3-hexylthiophene) brushes and their potential use as novel anode buffer layers for organic photovoltaics.

scientific article

Assessing the Predictive Power of Density Functional Theory in Finite-Temperature Hydrogen Adsorption/Desorption Thermodynamics

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions

scientific article published in November 2009

Asymmetrical self-assembly from fluorinated and sulfonated block copolymers in aqueous media

Atmospheric and Long-term Aging Effects on the Electrical Properties of Variable Thickness WSe Transistors

article

Atmospheric and Long-term Aging Effects on the Electrical Properties of Variable Thickness WSe2 Transistors

scientific article published on 26 September 2018

Atomic-Level Sculpting of Crystalline Oxides: Toward Bulk Nanofabrication with Single Atomic Plane Precision

scientific article published on 19 October 2015

Atomistic Dynamics of Nanoscale Polymer Particles

Atomistic Insight on the Charging Energetics in Subnanometer Pore Supercapacitors

Attraction between Opposing Planar Dipolar Polymer Brushes.

scientific article published in August 2017

Benzo-homologated nucleobases in a nanotube-electrode set-up for DNA sequencing ⬇️

scientific article published on September 19, 2007

Benzotrifuranone: Synthesis, Structure, and Access to Polycyclic Heteroaromatics

scientific article published on 01 October 2009

Big Effect of Small Nanoparticles: A Shift in Paradigm for Polymer Nanocomposites.

scientific article published on 04 January 2017

Big-deep-smart data in imaging for guiding materials design.

scientific article

Boron Nitride Nanoribbons Become Metallic ⬇️

scientific article published on July 20, 2011

Breakdown of Inverse Morphologies in Charged Diblock Copolymers

scientific article published on 15 March 2011

Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline

scientific article published in 2022

Bright Photoluminescence from the Inner Tubes of “Peapod”-Derived Double-Walled Carbon Nanotubes

scientific article published on 01 December 2009

Building and exploring libraries of atomic defects in graphene: Scanning transmission electron and scanning tunneling microscopy study

scientific article published on 27 September 2019

Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy

scientific article

Bulk and Surface Morphologies of ABC Miktoarm Star Terpolymers Composed of PDMS, PI, and PMMA Arms

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

Capacitance of thin films containing polymerized ionic liquids

scientific article published on 26 June 2020

Charge regulation and local dielectric function in planar polyelectrolyte brushes.

scientific article

Chemical upcycling of polyethylene, polypropylene, and mixtures to high-value surfactants

scientific article published on 10 August 2023

Clean Nanotube Unzipping by Abrupt Thermal Expansion of Molecular Nitrogen: Graphene Nanoribbons with Atomically Smooth Edges

scientific article published on 06 March 2012

Combatting ionic aggregation using dielectric forces—combining modeling/simulation and experimental results to explain end-capping of primary amine functionalized polystyrene

Comparison of classical and quantum phase space structure of nonrigid molecules, LiCN

Complex Capacitance Scaling in Ionic Liquids-Filled Nanopores ⬇️

scientific article published on October 31, 2011

Computational experiments on the intramolecular energy flow in macromolecules

scholarly article by Bobby Sumpter & Donald W. Noid published March 1992 in Chemical Physics

Computational experiments on the migration of internal energy in macromolecular systems

scholarly article by Bobby Sumpter & Donald W. Noid published September 1994 in Chemical Physics

Computational modeling of carbon nanostructures for energy storage applications

Computational neural networks and the rational design of polymeric materials: the next generation polycarbonates

Computational simulation and modeling of polymer-composite nanoparticles: New insights and directions for advanced materials

Computational simulation of polymer particle structures: vibrational normal modes using the time averaged normal coordinate analysis method

article

Computational study of the structure, dynamics, and photophysical properties of conjugated polymers and oligomers under nanoscale confinement

scientific article published in April 2005

Confinement effects on the structure and dynamics of polymer systems from the mesoscale to the nanoscale

article published in 2005

Continuum methods of mechanics as a simplified approach to structural engineering of nanostructures

Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons

scientific article

Controllable stacked disk morphologies of charged diblock copolymers

Controlled Formation of Sharp Zigzag and Armchair Edges in Graphitic Nanoribbons

scientific article published in Science

Controlled Nanopatterning of a Polymerized Ionic Liquid in a Strong Electric Field

Controlling Edge Morphology in Graphene Layers Using Electron Irradiation: From Sharp Atomic Edges to Coalesced Layers Forming Loops

scientific article published in Physical Review Letters

Controlling Interfacial Dynamics: Covalent Bonding versus Physical Adsorption in Polymer Nanocomposites

scientific article published on 29 June 2016

Controlling Non-Covalent Interactions to Modulate the Dispersion of Fullerenes in Polymer Nanocomposites

Controlling molecular ordering in solution-state conjugated polymers

scientific article published on 5 August 2015

Correction to Anisotropic Electron–Photon and Electron–Phonon Interactions in Black Phosphorus

scientific article published on 20 June 2016

Correction to Boron Nitride Nanoribbons Become Metallic

scholarly article published in Nano Letters

Correction to In Situ Formation of Pyridyl-Functionalized Poly(3-hexylthiophene)s via Quenching of the Grignard Metathesis Polymerization: Toward Ligands for Semiconductor Quantum Dots

scholarly article published in Chemistry of Materials

Correction to “Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides”

scholarly article published in Journal of Physical Chemistry C

Covalently bonded three-dimensional carbon nanotube solids via boron induced nanojunctions

scientific article

Curvature effects in carbon nanomaterials: Exohedral versus endohedral supercapacitors

Cyclo-biphenalenyl Biradicaloid Molecular Materials: Conformation, Tautomerization, Magnetism, and Thermochromism†

Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

Density functional investigation of the adsorption of a methane monolayer on an MgO(100) surface

scholarly article in Physical Review B, vol. 73 no. 19, May 2006

Density functional theory studies of quantum transport in molecular systems

Density-fitted singles and doubles coupled cluster on graphics processing units

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

scientific article published on 01 February 2011

Deuteration as a Means to Tune Crystallinity of Conducting Polymers.

scientific article

Diffusion of Sticky Nanoparticles in a Polymer Melt: Crossover from Suppressed to Enhanced Transport

Direct Observation of Symmetry-Dependent Electron-Phonon Coupling in Black Phosphorus

scientific article published on 19 November 2019

Directed Assembly of Model Block Copolymer-PCBM Blend System for Photovoltaic Applications

Directing Matter: Toward Atomic-Scale 3D Nanofabrication

scientific article published on 16 May 2016

Docking envelopes for the assembly of molecular bearings

Double membrane formation in heterogeneous vesicles

scientific article published on 01 October 2020

Duality of the interfacial thermal conductance in graphene-based nanocomposites

scholarly article in Carbon, vol. 75, August 2014

Dynamic Charge Storage in Ionic Liquids-Filled Nanopores: Insight from a Computational Cyclic Voltammetry Study

scientific article

Dynamical analysis of linear polymers using mode-specific trajectories

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes

scientific article published on 21 June 2017

Dynamics of a laser driven molecular motor

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions.

scientific article

Dynamics of flow inside carbon nanotubes

article

Dynamics of fluid flow inside carbon nanotubes

article

Edge-edge interactions in stacked graphene nanoplatelets

scientific article published on 28 February 2013

Effect of Macromolecular Architecture on the Morphology of Polystyrene–Polyisoprene Block Copolymers

scholarly article by C. Dyer et al published 19 February 2013 in Macromolecules

Effect of diffuse layer and pore shapes in mesoporous carbon supercapacitors

Effect of polymer-filler interaction strengths on the thermodynamic and dynamic properties of polymer nanocomposites

scientific article published on 01 April 2009

Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses

scientific article published on 01 April 2013

Effects of counterion size and backbone rigidity on the dynamics of ionic polymer melts and glasses

scientific article published on 4 October 2017

Effects of partial La filling and Sb vacancy defects on CoSb3 skutterudites

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

Elastic, plastic, and fracture mechanisms in graphene materials

scientific article published on September 2015

Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

scientific article published on 03 March 2015

Electrical Rectification in Betaine Derivatives

Electro-Induced Dewetting and Concomitant Ionic Current Avalanche in Nanopores

article by Xikai Jiang et al published 3 September 2013 in Journal of Physical Chemistry Letters

Electron propagation along a nanowire: a study in chattering

Electron transport in molecular systems

Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires

scientific article published on 02 January 2021

Electronic Bandgap and Edge Reconstruction in Phosphorene Materials

scientific article published on 30 October 2014

Electronic Control over Attachment and Self-Assembly of Alkyne Groups on Gold

scientific article published on 01 October 2012

Electronic Properties of Bilayer Graphene Strongly Coupled to Interlayer Stacking and an External Electric Field.

scientific article published on 2 July 2015

Electronic Transport and Mechanical Properties of Phosphorus- and Phosphorus−Nitrogen-Doped Carbon Nanotubes

scientific article published on 02 July 2009

Electronic structure and properties of isoreticular metal-organic frameworks: the case of M-IRMOF1 (M = Zn, Cd, Be, Mg, and Ca).

scientific article published in September 2005

Electronic structure of xDNA.

scientific article published in August 2007

Electronic, Thermal, and Structural Properties of Graphene Oxide Frameworks

article published in 2013

Engineering the Bacterial Microcompartment Domain for Molecular Scaffolding Applications

scientific article published on 31 July 2017

Enhanced Phase Segregation Induced by Dipolar Interactions in Polymer Blends ⬇️

Enhanced Raman Scattering on In-Plane Anisotropic Layered Materials

scientific article published on 19 November 2015

Enhanced scattering induced by electrostatic correlations in concentrated solutions of salt-free dipolar and ionic polymers

scientific article published on 01 October 2018

Enhancing Ion Migration in Grain Boundaries of Hybrid Organic-Inorganic Perovskites by Chlorine

article

Exact semiclassical calculation of eigenvalues for multidimensional systems using SOS

Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene

Excited state quantum-classical molecular dynamics

Extracting physics through deep data analysis

First principles study of magnetism in nanographenes

scientific article published on 01 September 2007

Focus: Structure and dynamics of the interfacial layer in polymer nanocomposites with attractive interactions.

scientific article published in May 2017

Formation of Oriented Nanostructures from Single Molecules of Conjugated Polymers in Microdroplets of Solution: The Role of Solvent

Geometric and Electronic Structure of Closed Graphene Edges

Grafting density effects, optoelectrical properties and nano-patterning of poly(para-phenylene) brushes

Harnessing Structure-Property Relationshipsfor Poly(alkyl thiophene)-Fullerene Derivative Thin Filmsto Optimize Performance in Photovoltaic Devices

Helical Poly(5-alkyl-2,3-thiophene)s: Controlled Synthesis and Structure Characterization

Heterodoped nanotubes: theory, synthesis, and characterization of phosphorus-nitrogen doped multiwalled carbon nanotubes

scientific article published in March 2008

Heterojunctions between metals and carbon nanotubes as ultimate nanocontacts

scientific article

Hierarchical TiO2:Cu2O Nanostructures for Gas/Vapor Sensing and CO2 Sequestration

scientific article published on 10 December 2019

High Conduction Hopping Behavior Induced in Transition Metal Dichalcogenides by Percolating Defect Networks: Toward Atomically Thin Circuits

scientific article published in August 2017

High-Performance Field-Effect Transistors Based on Polystyrene-b-Poly(3-hexylthiophene) Diblock Copolymers

scientific article published on 11 April 2011

High-Selectivity Electrochemical Conversion of CO2to Ethanol using a Copper Nanoparticle/N-Doped Graphene Electrode

High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study

scientific article published on 01 March 2013

Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties

scholarly article in Physical Review B, vol. 91 no. 12, March 2015

Homogeneous polymer blend microparticles with a tunable refractive index

scientific article published on 01 February 1999

How Do Aryl Groups Attach to a Graphene Sheet?

scientific article published on 01 November 2006

Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging

scientific article

In Situ Formation of Pyridyl-Functionalized Poly(3-hexylthiophene)s via Quenching of the Grignard Metathesis Polymerization: Toward Ligands for Semiconductor Quantum Dots

Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids.

scientific article published on 28 November 2017

Influence of rotation on the intramolecular dynamics of hydrogen peroxide

article

Interfacial Properties of Polymer Nanocomposites: Role of Chain Rigidity and Dynamic Heterogeneity Length Scale

Interfacial properties and design of functional energy materials

scientific article published on 25 June 2014

Interlayer bond polarizability model for stacking-dependent low-frequency Raman scattering in layered materials

scientific article

Internal coordinate phase space analysis of macromolecular systems

scholarly article published January 2001

Interphase Structures and Dynamics near Nanofiller Surfaces in Polymer Solutions

Intramolecular and reactive dynamics of OH-overtone excited HOOH (D): A classical trajectory study on a quasiseparable potential surface

article

Investigation of the nanoscale self-assembly of donor-σ-acceptor molecules

Ion Distribution in Electrified Micropores and Its Role in the Anomalous Enhancement of Capacitance

scientific article published on 01 April 2010

Ion transport and softening in a polymerized ionic liquid

scientific article published on January 2015

Ionic Disproportionation of Charge Transfer Salt Driven by Surface Epitaxy

Ionic liquids-mediated interactions between nanorods

scientific article published in October 2017

Iron Particle Nanodrilling of Few Layer Graphene at Low Electron Beam Accelerating Voltages

Isotope-Engineering the Thermal Conductivity of Two-Dimensional MoS2

scientific article published on 28 January 2019

Large-Scale Normal Coordinate Analysis for Molecular Structures

Learning in continuous action space for developing high dimensional potential energy models

scientific article published on 18 January 2022

Light-Activated Hybrid Nanocomposite Film for Water and Oxygen Sensing

scientific article published on 05 September 2018

Linking Silica Support Morphology to the Dynamics of Aminopolymers in Composites

scientific article

Links between through-bond interactions and assembly structure in simple piperidones

Low-Frequency Interlayer Breathing Modes in Few-Layer Black Phosphorus

scientific article published on 18 May 2015

Low-Frequency Interlayer Raman Modes to Probe Interface of Twisted Bilayer MoS2.

scientific article published on 21 January 2016

Low-Frequency Raman Fingerprints of Two-Dimensional Metal Dichalcogenide Layer Stacking Configurations

scientific article published on 19 May 2015

Low-Frequency Shear and Layer-Breathing Modes in Raman Scattering of Two-Dimensional Materials

scientific article published on 3 November 2017

Machine learning enabled acoustic detection of sub-nanomolar concentration of trypsin and plasmin in solution

scientific article published in November 2018

Mapping the Interfacial Chemistry and Structure of Partially Fluorinated Bottlebrush Polymers and Their Linear Analogues

scientific article published on 29 December 2020

Method for semiclassical calculation of grid of eigenvalues

Microphase separation in thin films of lamellar forming polydisperse di-block copolymers

scholarly article in RSC Advances, vol. 5 no. 27, 2015

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

article

Modeling of binary molten-salt phase diagrams via neural networks

article published in 1995

Modeling solvent evaporation during thin film formation in phase separating polymer mixtures

scientific article published on 16 February 2018

Modern Theories of Carbon-Based Electrochemical Capacitors

Modern Theories of Carbon-Based Electrochemical Capacitors: A Short Review

article

Molecular Dynamics Investigation of the Relaxation Mechanism of Entangled Polymers after a Large Step Deformation

Molecular Dynamics Simulation of Collinear Polymer Nanoparticle Collisions: Reaction and Scattering

Molecular Dynamics Simulation of Polymer Nanoparticle Collisions: Internal Reorganization and Translation−Vibration Coupling

article

Molecular Dynamics Simulations of Graphene Oxide Frameworks

scientific article published on 10 October 2013

Molecular Heterogeneity of Polystyrene-Modified Fullerene Core Stars

Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids

Molecular blends of methylated-poly(ethylenimine) and amorphous porous organic cages for SO2 adsorption

Molecular dynamics calculation of the density of states for poly(ethylene) : collective versus local modes

scientific article published in 1990

Molecular dynamics calculations of energy transfer to polymer surfaces

Molecular dynamics simulations of the hexagonal structure of crystals with long methylene sequences

Molecular dynamics studies of the structure and properties of polymer nano-particles

scholarly article published December 1999

Monomer volume fraction profiles in pH responsive planar polyelectrolyte brushes

Morphologies of ABC triblock terpolymer melts containing poly(cyclohexadiene): effects of conformational asymmetry

scientific article published on 31 January 2013

Morphologies of block copolymers composed of charged and neutral blocks

article published in 2012

Morphologies of poly(cyclohexadiene) diblock copolymers: Effect of conformational asymmetry

Morphology and Dynamics of Polymer Nanocomposites for Varying Polymer Filler Interactions

article

Morphology diagrams forA2Bcopolymer melts: real-space self-consistent field theory

Multi-mode humidity sensing with water-soluble copper phthalocyanine for increased sensitivity and dynamic range.

scientific article published on 30 August 2017

Multi-purposed Ar gas cluster ion beam processing for graphene engineering

scholarly article in Carbon, vol. 131, May 2018

Multicomponent Gas Storage in Organic Cage Molecules

Multiscale simulations of carbon nanotube nucleation and growth: electronic structure calculations.

scientific article published in April 2004

Nanoforging Single Layer MoSe2 Through Defect Engineering with Focused Helium Ion Beams.

scientific article

Nanoporous poly(3-hexylthiophene) thin film structures from self-organization of a tunable molecular bottlebrush scaffold

scientific article published on 01 June 2017

Nanoscale Ferroelectricity in Crystalline γ-Glycine

article published in 2012

Nanoscale lubrication of ionic surfaces controlled via a strong electric field

scientific article

Nanostructure enhanced ionic transport in fullerene reinforced solid polymer electrolytes

scientific article published on 01 March 2015

New Insights on Electro-Optical Response of Poly(3,4-ethylenedioxythiophene):Poly(styrenesulfonate) Film to Humidity

scientific article published on 26 April 2017

New insight into carbon-nanotube electronic-structure selectivity

scientific article published in November 2008

New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions

scientific article published on 01 November 2013

New method to calculate surfaces of section

Nitrogen Doping Enables Covalent-Like π-π Bonding between Graphenes.

scientific article published on 10 July 2015

Nitrogen-Doped Graphitic Nanoribbons: Synthesis, Characterization, and Transport

article published in 2013

Nitrogen-Mediated Carbon Nanotube Growth: Diameter Reduction, Metallicity, Bundle Dispersability, and Bamboo-like Structure Formation

scientific article published on 01 November 2007

Non-Transition-Metal Catalytic System for N2 Reduction to NH3: A Density Functional Theory Study of Al-Doped Graphene.

scientific article published on 16 January 2018

Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes

scientific article published on 18 December 2020

Noncovalent Interactions in Nanotechnology

scholarly article published 2017

Nonlocal thermal transport across embedded few-layer graphene sheets

scientific article

Nonvolatile memory elements based on the intercalation of organic molecules inside carbon nanotubes

scientific article published in February 2007

Normal Coordinate Analysis for Polymer Systems: Capabilities and New Opportunities

article

Observation of two distinct negative trions in tungsten disulfide monolayers

scholarly article in Physical Review B, vol. 92 no. 11, September 2015

Olefin adsorption on silica-supported silver salts--a DFT study

scientific article published in June 2006

On the Distribution of Fragment Sizes in the Fragmentation of Polymer Chains

On the Geometry and Electronic Structure of the As-DNA Backbone

On the Stabilization of Ribose by Silicate Minerals

scientific article published on 10 March 2011

On the importance of quantum mechanics for nanotechnology

article

On the morphological behavior of ABC miktoarm stars containing poly(cis 1,4-isoprene), poly(styrene), and poly(2-vinylpyridine)

Optical signatures of defects in low temperature Raman and photoluminescence spectra of 2D crystals (Conference Presentation)

scientific article published on 21 April 2017

Optimizing the Electronic Properties of Carbon Nanotubes using Amphoteric Doping

Oriented Nanostructures from Single Molecules of a Semiconducting Polymer: Polarization Evidence for Highly Aligned Intramolecular Geometries

PEDOT:PSS/QCM-based multimodal humidity and pressure sensor

scientific article published in November 2016

PS-b-P3HT copolymers as P3HT/PCBM interfacial compatibilizers for high efficiency photovoltaics.

scientific article

Pancake π-π Bonding Goes Double: Unexpected 4e/All-Sites Bonding in Boron- and Nitrogen-Doped Phenalenyls

scientific article published on 8 June 2015

PdSe2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics.

scientific article published on 5 September 2017

Peculiarity of Two Thermodynamically-Stable Morphologies and Their Impact on the Efficiency of Small Molecule Bulk Heterojunction Solar Cells

scientific article

Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions

scientific article published on 14 June 2016

Phase Morphology and Molecular Structure Correlations in Model Fullerene-Polymer Nanocomposites

Phase Morphology in Poly(thiophene)-Fullerene Thin Film Devices

Phosphorus and phosphorus–nitrogen doped carbon nanotubes for ultrasensitive and selective molecular detection

scientific article published on 09 December 2010

Photon Antibunching from Oriented Semiconducting Polymer Nanostructures

scientific article published on 01 March 2004

Photonic polymers:a new class of photonic wire structure from intersecting polymer-blend microspheres

scientific article published on 01 April 2002

Poly(3-hexylthiophene) Molecular Bottlebrushes via Ring-Opening Metathesis Polymerization: Macromolecular Architecture Enhanced Aggregation

scholarly article by Suk-kyun Ahn et al published 6 August 2013 in ACS Macro Letters

Polymer Nanoparticle Superlattices for Organic Photovoltaic Applications

Potential energy surfaces for macromolecules. A neural network technique

scholarly article by Bobby Sumpter & Donald W. Noid published May 1992 in Chemical Physics Letters

Prediction of quantum dot-like behavior in polymer nanoparticles: Quantum drops

Properties of One-Dimensional Molybdenum Nanowires in a Confined Environment

scientific article published on 01 April 2009

Quantifying energetics of topological frustration in carbon nanostructures

scholarly article in Physical Review B, vol. 89 no. 24, June 2014

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

scientific article published on 26 November 2013

Quantum Transport in Graphene Nanonetworks

scientific article published on 08 July 2011

Quantum mechanical model of localized electrons on the surface of polymer nanospheres

Recent Advances in Two-Dimensional Materials beyond Graphene

scientific article

Recent developments in the formation, characterization, and simulation of micron and nano-scale droplets of amorphous polymer blends and semi-crystalline polymers

scientific article published in 2003

Relevance of the Nuclear Quantum Effects on the Proton/Deuteron Transmission through Hexagonal Boron Nitride and Graphene Monolayers

article

Revealing spatially heterogeneous relaxation in a model nanocomposite.

scientific article published in November 2015

Role of Conformation in π–π Interactions and Polymer/Fullerene Miscibility

scientific article published on 07 July 2011

Selective tuning of the electronic properties of coaxial nanocables through exohedral doping

scientific article published on 28 June 2007

Selectively Deuterated Poly(ε-caprolactone)s: Synthesis and Isotope Effects on the Crystal Structures and Properties

Self-Assembly: Thermoreversible Morphology and Conductivity of a Conjugated Polymer Network Embedded in Block Copolymer Self-Assemblies (Small 35/2016)

Self-assembly and structural relaxation in a model ionomer melt

scientific article

Self-organized and cu-coordinated surface linear polymerization

scientific article published on January 2013

Semiclassical rotation-vibration energies for a triatomic molecule: H2O

article

Size-expanded DNA bases: an ab initio study of their structural and electronic properties

scientific article published in November 2005

Size-expanded yDNA bases: an ab initio study

scientific article published in March 2006

Solid-State Combustion of Metallic Nanoparticles: New Possibilities for an Alternative Energy Carrier

Solvate Ionic Liquids at Electrified Interfaces

scientific article published on 12 September 2018

Solvent-type-dependent polymorphism and charge transport in a long fused-ring organic semiconductor

scientific article published on 11 November 2013

Spatially resolved one-dimensional boundary states in graphene-hexagonal boron nitride planar heterostructures.

scientific article published on 7 November 2014

Spectra analysis for macromolecular systems: Chain-length effects in polymer particles

article

Spin Polarized Conductance in Hybrid Graphene Nanoribbons Using 5−7 Defects

scientific article published on 01 November 2009

Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons

Step-by-step growth of epitaxially aligned polythiophene by surface-confined reaction.

scientific article

Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

Structural Evolution of Polylactide Molecular Bottlebrushes: Kinetics Study by Size Exclusion Chromatography, Small Angle Neutron Scattering, and Simulations

Structural correlations tailor conductive properties in polymerized ionic liquids

scientific article published on 01 July 2019

Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases

scientific article published on 2 September 2011

Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles

scholarly article in Physical Review B, vol. 83 no. 15, April 2011

Structure and Electronic Properties of Edge-Functionalized Armchair Boron Nitride Nanoribbons

Structure and Stability of Small Boron and Boron Oxide Clusters

scientific article published on 21 June 2007

Structure and bonding between an aryl group and metal surfaces

scientific article (publication date: 10 May 2006)

Structure and charging kinetics of electrical double layers at large electrode voltages

Structure and dynamics of confined flexible and unentangled polymer melts in highly adsorbing cylindrical pores.

scientific article published in August 2014

Structure and dynamics of electrical double layers in organic electrolytes

scientific article published on 30 March 2010

Structure and mass transport in constrained polymer crystals via molecular dynamics simulations

article by G.L. Liang et al published January 1995 in Polymer

Structure-induced switching of interpolymer adhesion at a solid-polymer melt interface

scientific article published on 17 January 2018

Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides

Supramolecular Self-Assembly of π-Conjugated Hydrocarbons via 2D Cooperative CH/π Interaction

scientific article published on 22 December 2011

Supramolecular polymerization of a prebiotic nucleoside provides insights into the creation of sequence-controlled polymers

scientific article

Surface-Induced Orientation Control of CuPc Molecules for the Epitaxial Growth of Highly Ordered Organic Crystals on Graphene

scientific article published on 20 February 2013

Synthesis, Electronic Structure, and Raman Scattering of Phosphorus-Doped Single-Wall Carbon Nanotubes

scientific article published on 01 June 2009

Synthesis, characterization (molecular–morphological) and theoretical morphology predictions of linear triblock terpolymers containing poly(cyclohexadiene)

Tailoring Vacancies Far Beyond Intrinsic Levels Changes the Carrier Type and Optical Response in Monolayer MoSe2-x Crystals.

scientific article

Ternary behavior and systematic nanoscale manipulation of domain structures in P3HT/PCBM/P3HT-b-PEO films

article published in 2012

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

scientific article published on 30 April 2019

The Role of Sulfur in the Synthesis of Novel Carbon Morphologies: From Covalent Y-Junctions to Sea-Urchin-Like Structures

The dynamics of molecular bearings

article

The importance of chain connectivity in the formation of non-covalent interactions between polymers and single-walled carbon nanotubes and its impact on dispersion

The importance of defects for carbon nanoribbon based electronics

The importance of ion size and electrode curvature on electrical double layers in ionic liquids

scientific article

The isotopic effects of deuteration on optoelectronic properties of conducting polymers

scientific article published in Nature Communications

Theoretical Model for Nanoporous Carbon Supercapacitors

scientific article published on 01 January 2008

Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides

Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics

article

Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings

Theoretical modeling on the kinetics of the arsenate-ester hydrolysis: implications to the stability of As-DNA

scientific article published on 11 May 2011

Theoretical studies of the effects of anharmonicity on polymer dynamics: temperature dependence of heat capacity

article published in 1990

Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues

scientific article published in March 2010

Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose

scientific article published in January 2008

Theoretical study on the structure, stability, and electronic properties of the guanine-Zn-cytosine base pair in M-DNA.

scientific article published in February 2007

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

article published in 2018

Theory of the Miscibility of Fullerenes in Random Copolymer Melts

Theory of zwitterionic molecular-based organic magnets

article

Thermodynamic Control of Two-Dimensional Molecular Ionic Nanostructures on Metal Surfaces.

scientific article published on 26 July 2016

Thermodynamics and Kinetics of Gas Storage in Porous Liquids

scientific article published on 5 July 2016

Three-dimensional photonic "molecules" from sequentially attached polymer-blend microparticles

scientific article published on 21 December 2001

Transition-Metal Substitution Doping in Synthetic Atomically Thin Semiconductors

scientific article published on 20 September 2016

Triphasic 2D Materials by Vertically Stacking Laterally Heterostructured 2H-/1T′-MoS2 on Graphene for Enhanced Photoresponse

Tunable morphologies from charged block copolymers

Tunable water desalination across graphene oxide framework membranes

scientific article published on 01 May 2014

Tuning from Half-Metallic to Semiconducting Behavior in SiC Nanoribbons

Tuning interfacial thermal conductance of graphene embedded in soft materials by vacancy defects

scientific article

Tuning the conductance of carbon nanotubes with encapsulated molecules ⬇️

scientific article published on September 21, 2007

Twisted MoSe₂ Bilayers with Variable Local Stacking and Interlayer Coupling Revealed by Low-Frequency Raman Spectroscopy

scientific article

UV-activated ZnO films on a flexible substrate for room temperature O2 and H2O sensing.

scientific article published on 20 July 2017

Ultrafast Charge Transfer and Hybrid Exciton Formation in 2D/0D Heterostructures.

scientific article

Ultrafast charge and energy exchanges at hybrid interfaces involving 2D semiconductors (Conference Presentation)

scientific article published on 21 April 2017

Ultrathin Planar Graphene Supercapacitors

article

Ultrathin nanosheets of CrSiTe3: a semiconducting two-dimensional ferromagnetic material

scientific article published in 2016

Understanding Beam-Induced Electronic Excitations in Materials

scientific article published on 17 January 2020

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

scientific article

Understanding How Processing Additives Tune the Nanoscale Morphology of High Efficiency Organic Photovoltaic Blends: From Casting Solution to Spun-Cast Thin Film

article

Understanding the effects of symmetric salt on the structure of a planar dipolar polymer brush

Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals

article published in 2013

Unique chemical reactivity of a graphene nanoribbon’s zigzag edge

scientific article published on 01 April 2007

Unraveling the Dynamics of Aminopolymer/Silica Composites.

scientific article published on 25 February 2016

Unraveling the Fundamental Mechanisms of Solvent-Additive-Induced Optimization of Power Conversion Efficiencies in Organic Photovoltaic Devices

scientific article published on 12 July 2016

Untangling the Effects of Chain Rigidity on the Structure and Dynamics of Strongly Adsorbed Polymer Melts

Use of Drug Discovery Tools in Rational Organometallic Catalyst Design

scientific article published on 14 September 2007

Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study

Van der Waals Epitaxial Growth of Two-Dimensional Single-Crystalline GaSe Domains on Graphene

scientific article published on 22 July 2015

Vertical Phase Segregation Induced by Dipolar Interactions in Planar Polymer Brushes

article

Vibrational Normal Modes of Polymer Nanoparticle Dimers Using the Time-Averaged Normal Coordinate Analysis Method

Voltage Dependent Charge Storage Modes and Capacity in Subnanometer Pores

scientific article published on 13 June 2012

Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces

scholarly article in Physical Review B, vol. 90 no. 12, September 2014

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